3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid

C29H31N3O5 — CID 150391425

About 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid

3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid (PubChem CID 150391425) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
• PubChem CID: 150391425
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
• SMILES: CCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)ccc1OCCC(=O)O
• InChI: InChI=1S/C29H31N3O5/c1-4-36-27-16-21(9-10-25(27)37-14-12-29(33)34)24-17-28(32-18-31-24)30-13-11-23-19(2)22-8-6-5-7-20(22)15-26(23)35-3/h5-10,15-18H,4,11-14H2,1-3H3,(H,33,34)(H,30,31,32)
• InChIKey: HBUDCDIHGSCFJA-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 102.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?

The IUPAC name of 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid (CID 150391425) is 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid.

What is the SMILES notation for 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?

The canonical SMILES for 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)ccc1OCCC(=O)O.

What is the InChIKey of 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?

The InChIKey is HBUDCDIHGSCFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-4-36-27-16-21(9-10-25(27)37-14-12-29(33)34)24-17-28(32-18-31-24)30-13-11-23-19(2)22-8-6-5-7-20(22)15-26(23)35-3/h5-10,15-18H,4,11-14H2,1-3H3,(H,33,34)(H,30,31,32).

What are the key properties of 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid?

3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid has a molecular weight of 501.58 g/mol, XLogP of 5.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-ethoxy-4-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid is sourced from PubChem (CID 150391425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).